Subject: CCL: geometry optimization of O2 (singlet delta)
Date: Thu, 16 Dec 2010 10:30:55 +0100
Dear Dr Jensen, I am quite sure that you will obtain the 1(Delta)g state just by
setting the spin multiplicity to one, since the 1(Delta)g state is a
closed-shell singlet state (and the most stable singlet state of O2). The
1(Sigma+)g state can be obtained as an open-shell singlet state. For further
details on how to obtain such a state, see the CCL archive: 10 July 2009.
Sincerely / Johannes
-- Adam Johannes
Johansson Ph.D., M.Sc. Division of Physical Chemistry KTH (Royal
Institute of Technology) Teknikringen 36 SE-100 44 Stockholm
Sweden Office: 087908217
Cell phone: 0708178487 E-mail:johjo76]*[gmail.com Research web page:www.physto.se/~johjo